1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol

C20H31NO3 — CID 111335534

IUPAC1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol
SMILESCc1cc(C)cc(C2CCCN2CC(O)COCC2CCCO2)c1
InChIInChI=1S/C20H31NO3/c1-15-9-16(2)11-17(10-15)20-6-3-7-21(20)12-18(22)13-23-14-19-5-4-8-24-19/h9-11,18-20,22H,3-8,12-14H2,1-2H3
InChIKeyNUOGGZMPFYLODI-UHFFFAOYSA-N
MW333.47 g/mol
LogP3.00
Rot. Bonds7

About 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol

1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol (PubChem CID 111335534) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol
PubChem CID111335534
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol
SMILESCc1cc(C)cc(C2CCCN2CC(O)COCC2CCCO2)c1
InChIInChI=1S/C20H31NO3/c1-15-9-16(2)11-17(10-15)20-6-3-7-21(20)12-18(22)13-23-14-19-5-4-8-24-19/h9-11,18-20,22H,3-8,12-14H2,1-2H3
InChIKeyNUOGGZMPFYLODI-UHFFFAOYSA-N
XLogP3.00
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 111488930
(2S)-1-[[(2S)-oxolan-2-yl]methoxy]-3-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propan-2-ol
CID 95292419
(2S)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
CID 124740644
1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 111462681
1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 111336725
(2S)-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol
CID 52539359
1-(oxolan-2-ylmethoxy)-3-(2-propan-2-ylpiperidin-1-yl)propan-2-ol
CID 111424785
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 71892076
4-[1-[2-hydroxy-3-(oxolan-2-ylmethoxy)propyl]piperidin-4-yl]phenol
CID 78836914
(2R)-1-[4-(3-methylanilino)piperidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol
CID 97072323
(2S)-1-[4-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 124823947
1-(3-ethylpiperidin-1-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 110888545

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol?
The IUPAC name of 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol (CID 111335534) is 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol is Cc1cc(C)cc(C2CCCN2CC(O)COCC2CCCO2)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol?
The InChIKey is NUOGGZMPFYLODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-15-9-16(2)11-17(10-15)20-6-3-7-21(20)12-18(22)13-23-14-19-5-4-8-24-19/h9-11,18-20,22H,3-8,12-14H2,1-2H3.
What are the key properties of 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol?
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol has a molecular weight of 333.47 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 111335534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).